2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 226964
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(n(c(cc(=O)c1O)CN1CCCCC1)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1c(O)c(=O)cc(n1C)CN1CCCCC1
• InChI: InChI=1S/C24H33N3O4/c1-25-19(15-26-8-5-4-6-9-26)13-21(28)24(29)20(25)16-27-10-7-17-11-22(30-2)23(31-3)12-18(17)14-27/h11-13,29H,4-10,14-16H2,1-3H3
• InChIKey: AYUHDJITWBONDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one

登记号

• PubChem SID: 164282874
• PubChem CID: 71754107

理论计算性质

• Acid pKa: 11.192232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3986322
• LogD (pH = 7.4): 1.9089922
• Log P: 2.437179
• 摩尔折射率: 126.0483 cm^3
• 极化性: 46.961155 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds